Catalytic decomposition of formic acid on Cu(100): Optimization and dynamic Monte Carlo simulation

Abstract

Dynamic Monte Carlo simulation and response surface methodology have been used to study optimum conditions for the heterogeneous catalytic formic acid decomposition reaction on Cu(100) for the first time. The mechanism, kinetic parameters, optimum conditions and the effects of temperature, pressure and reaction time on the hydrogen yield were studied. Formate (HCOO) species is the active reaction intermediate and the adsorption of formic acid is considered as the rate-controlling step. The proposed optimum conditions provided a turnover frequency (TOF) of 0.044 s−1 for hydrogen production.